Plectranthol A
PubChem CID: 10366500
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| Compound Synonyms | Plectranthol A, CHEBI:66763, Q27135391, [(1S,10aS)-5,6-dihydroxy-1,10a-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,10aS)-5,6-dihydroxy-1,10a-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIWAYXHMGDZRSR-SXOMAYOGSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.878 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.537 |
| Compound Name | Plectranthol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.157083109090911 |
| Inchi | InChI=1S/C27H30O6/c1-15(2)18-12-16-9-11-27(4)19(22(16)24(31)23(18)30)6-5-10-26(27,3)14-33-25(32)17-7-8-20(28)21(29)13-17/h6-9,11-13,15,28-31H,5,10,14H2,1-4H3/t26-,27+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C3=CCC[C@]([C@]3(C=CC2=C1)C)(C)COC(=O)C4=CC(=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Nummularius (Plant) Rel Props:Source_db:cmaup_ingredients